5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide

C15H21ClN2S — CID 103495712

IUPAC5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
SMILESCC(C)C1CCN(c2ccc(Cl)cc2C(N)=S)CC1
InChIInChI=1S/C15H21ClN2S/c1-10(2)11-5-7-18(8-6-11)14-4-3-12(16)9-13(14)15(17)19/h3-4,9-11H,5-8H2,1-2H3,(H2,17,19)
InChIKeyXCUCMLRGSIVVLA-UHFFFAOYSA-N
MW296.87 g/mol
LogP3.85
Rot. Bonds3

About 5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide

5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide (PubChem CID 103495712) has the molecular formula C15H21ClN2S and a molecular weight of 296.87 g/mol. Its IUPAC name is 5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
PubChem CID103495712
Molecular FormulaC15H21ClN2S
Molecular Weight296.87 g/mol
Exact Mass296.11
IUPAC Name5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
SMILESCC(C)C1CCN(c2ccc(Cl)cc2C(N)=S)CC1
InChIInChI=1S/C15H21ClN2S/c1-10(2)11-5-7-18(8-6-11)14-4-3-12(16)9-13(14)15(17)19/h3-4,9-11H,5-8H2,1-2H3,(H2,17,19)
InChIKeyXCUCMLRGSIVVLA-UHFFFAOYSA-N
XLogP3.85
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.87
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide
CID 107929367
5-chloro-2-pyrrolidin-1-ylbenzenecarbothioamide
CID 62494678
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679
5-chloro-2-(4-cyclopropylpiperazin-1-yl)benzenecarbothioamide
CID 55078417
1-(2-carbamothioyl-4-chlorophenyl)-N-methylpiperidine-4-carboxamide
CID 62493518
2-[4-(1-hydroxyethyl)piperidin-1-yl]-5-methylbenzenecarbothioamide
CID 107929374
5-chloro-2-morpholin-4-ylbenzenecarbothioamide
CID 62492802
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzenecarbothioamide
CID 113417496
4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide
CID 63082012
4-bromo-2-(4-propan-2-ylazepan-1-yl)benzenecarbothioamide
CID 114903271
5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
CID 62890191
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
The IUPAC name of 5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide (CID 103495712) is 5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide is CC(C)C1CCN(c2ccc(Cl)cc2C(N)=S)CC1.
What is the InChIKey of 5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
The InChIKey is XCUCMLRGSIVVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2S/c1-10(2)11-5-7-18(8-6-11)14-4-3-12(16)9-13(14)15(17)19/h3-4,9-11H,5-8H2,1-2H3,(H2,17,19).
What are the key properties of 5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide?
5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide has a molecular weight of 296.87 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(4-propan-2-ylpiperidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 103495712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).